flutianil_CONF2_gas

Title:	flutianil_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401609
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF2_gas
S	-0.061588	1.521866	2.298452
S	0.847136	2.496406	-0.476638
F	3.616852	2.982553	-0.880022
F	3.750877	-3.032499	0.679771
F	1.642846	-2.630234	0.858893
F	2.488099	-3.098370	-1.057455
O	-1.659706	-1.548934	-0.421118
N	-2.188201	0.520331	1.253068
N	-1.759957	1.037106	-2.582901
C	-2.169998	-0.040243	2.597901
C	-1.348368	0.919631	3.432368
C	-1.063885	1.179152	0.902871
C	-3.170091	0.049140	0.344958
C	-2.897211	-1.037780	-0.492055
C	-0.630351	1.560891	-0.339457
C	-4.417528	0.648209	0.333153
C	-3.896187	-1.496467	-1.342887
C	-5.414323	0.182637	-0.508139
C	-5.142096	-0.888862	-1.341891
C	2.107896	1.252408	-0.463271
C	1.897663	-0.095935	-0.219641
C	2.970445	-0.977288	-0.164220
C	3.412607	1.682855	-0.659089
C	-1.284478	1.257552	-1.553182
C	4.265844	-0.521485	-0.368289
C	4.487263	0.822255	-0.621171
C	2.716335	-2.432319	0.084798
C	-1.244533	-2.425175	-1.449156
H	-1.720298	-1.038211	2.584140
H	-3.190124	-0.129429	2.970123
H	-1.943103	1.760404	3.788823
H	-0.880442	0.429719	4.283521
H	-4.592859	1.495924	0.983262
H	-3.712300	-2.317432	-2.021111
H	-6.384629	0.658397	-0.519772
H	-5.905341	-1.258658	-2.013430
H	0.885607	-0.447229	-0.068625
H	5.109256	-1.195809	-0.326531
H	5.486172	1.204759	-0.780896
H	-0.192242	-2.630215	-1.279749
H	-1.362470	-1.964441	-2.432619
H	-1.788356	-3.373392	-1.421180

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.752056
S1	C11	1.817761
S2	C20	1.771221
S2	C15	1.754131
F3	C23	1.334070
F4	C27	1.335847
F5	C27	1.338197
F6	C27	1.341811
O7	C28	1.413163
O7	C14	1.340794
N8	C10	1.457103
N8	C13	1.418024
N8	C12	1.349359
N9	C24	1.155421
C10	C11	1.514189
C10	H29	1.094696
C10	H30	1.089569
C11	H31	1.089802
C11	H32	1.087856
C12	C15	1.370057
C13	C16	1.383879
C13	C14	1.398731
C14	C17	1.390058
C15	C24	1.411745
C16	C18	1.384966
C16	H33	1.082591
C17	C19	1.386172
C17	H34	1.080641
C18	H35	1.080730
C18	C19	1.384688
C19	H36	1.081784
C20	C23	1.387768
C20	C21	1.386212
C21	C22	1.389502
C21	H37	1.081883
C22	C27	1.497898
C22	C25	1.388330
C23	C26	1.377300
C25	H38	1.080648
C25	C26	1.385140
C26	H39	1.081499
C28	H40	1.085383
C28	H41	1.092421
C28	H42	1.093454

Total SCF energy

	Value	Units
Total Energy	-2113.06693337	Eh
Nuclear Repulsion	3120.92856713	Eh
Electronic Energy	-5233.99550050	Eh
One Electron Energy	-9115.02816795	Eh
Two Electron Energy	3881.03266745	Eh
Potential Energy	-4219.76152415	Eh
Kinetic Energy	2106.69459078	Eh
Virial Ratio	2.00302481
Dispersion correction	-0.026234265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91823	29.11072	-0.80751
y	-3.10106	2.27535	-0.82571
z	3.65663	-1.73147	1.92516
μ [Debye]			5.70637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06693337	Eh
Final Single Point Energy	-2113.09316763
Nuclear Repulsion	3120.92856713	Eh
Dispersion correction	-0.026234265	Eh

Report data

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